Publikationen von Gerhard König

Zeitschriftenartikel (9)

2020
Zeitschriftenartikel
König, G.; Riniker, S. On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces. Interface Focus 2020, 10.
2018
Zeitschriftenartikel
König, G.; Pickard, F. C.; Huang, J.; Thiel, W.; MacKerell, A. D.; Brooks, B. R.; York, D. M. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules 2018, 23.
Zeitschriftenartikel
König, G.; Reetz, M. T.; Thiel, W. 1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The Journal of Physical Chemistry B 2018, 122, 6975–6988.
Zeitschriftenartikel
König, G.; Brooks, B. R.; Thiel, W.; York, D. M. On the convergence of multi-scale free energy simulations. Molecular Simulation 2018, 44, 1062–1081.
2017
Zeitschriftenartikel
Huang, J.; Mei, Y.; König, G.; Simmonett, A. C.; Pickard IV, F. C.; Wu, Q.; Wang, L.-P.; MacKerell Jr., A. D.; Brooks, B. R.; Shao, Y. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of Chemical Theory and Computation 2017, 13, 679–695.
Zeitschriftenartikel
Tofoleanu, F.; Lee, J.; Pickard, F. C.; König, G.; Huang, J.; Baek, M.; Seok, C.; Brooks, B. R. Absolute binding free energies for octa-acids and guests in SAMPL5. Journal of Computer-Aided Molecular Design 2017, 31, 107–118.
2016
Zeitschriftenartikel
König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y.; Thiel, W.; Brooks, B. R. Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. Journal of Computer-Aided Molecular Design 2016, 30, 989–1006.
Zeitschriftenartikel
Pickard, F. C.; König, G.; Simmonett, A. C.; Shao, J.; Brooks, B. R. An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations. Bioorganic & Medicinal Chemistry 2016, 24, 4988–4997.
Zeitschriftenartikel
Pickard, F. C.; König, G.; Tofoleanu, F.; Lee, J.; Simmonett, A. C.; Shao, J.; Ponder, J. W.; Brooks, B. R. Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pKa corrections. Journal of Computer-Aided Molecular Design 2016, 1087–1100.
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